8A4Q

crystal structures of diastereomer (R,S,S)-13b (13b-H) in complex with the SARS-CoV-2 Mpro.

8A4Q の概要

• エントリーDOI: 10.2210/pdb8a4q/pdb
• 分子名称: 3C-like proteinase nsp5, ~{tert}-butyl ~{N}-[1-[(2~{R})-3-cyclopropyl-1-oxidanylidene-1-[[(2~{S},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-2-oxidanylidene-pyridin-3-yl]carbamate, DIMETHYL SULFOXIDE, ... (5 entities in total)
• 機能のキーワード: sarscov2, covid19, mpro, 3clpro, inhibitor, antiviral protein
• 由来する生物種: Severe acute respiratory syndrome coronavirus 2
• タンパク質・核酸の鎖数: 1
• 化学式量合計: 34612.95

構造登録者

Ibrahim, M.,Hilgenfeld, R.,Zhang, L. (登録日: 2022-06-13, 公開日: 2022-10-12, 最終更新日: 2024-02-07)

• 主引用文献: Cooper, M.S.,Zhang, L.,Ibrahim, M.,Zhang, K.,Sun, X.,Roske, J.,Gohl, M.,Bronstrup, M.,Cowell, J.K.,Sauerhering, L.,Becker, S.,Vangeel, L.,Jochmans, D.,Neyts, J.,Rox, K.,Marsh, G.P.,Maple, H.J.,Hilgenfeld, R.; Diastereomeric Resolution Yields Highly Potent Inhibitor of SARS-CoV-2 Main Protease.; J.Med.Chem., 65:13328-13342, 2022; PubMed: 36179320; DOI: 10.1021/acs.jmedchem.2c01131

実験手法

X-RAY DIFFRACTION (1.75 Å)